2L79
Solution NMR structure of PAP248-286 in 30% TFE
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1.2 mM PAP248-286-1; 20 mM sodium phosphate-2; 10 % [U-99% 2H] D2O-3; 30 % [U-99% 2H] TFE-4; trifluoroethanol/water | trifluoroethanol/water | 7.5 | ambient | 298 | ||
| 2 | 2D 1H-1H NOESY | 1.2 mM PAP248-286-1; 20 mM sodium phosphate-2; 10 % [U-99% 2H] D2O-3; 30 % [U-99% 2H] TFE-4; trifluoroethanol/water | trifluoroethanol/water | 7.5 | ambient | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 900 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics, simulated annealing | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 1000 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (fewest violations) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 2 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 3 | refinement | TALOS | Cornilescu, Delaglio and Bax | |
| 4 | structure solution | MOLMOL | Koradi, Billeter and Wuthrich | |
| 5 | chemical shift assignment | Sparky | Goddard | |
| 6 | data analysis | Sparky | Goddard | |
| 7 | data analysis | ProcheckNMR | Laskowski and MacArthur | |
| 8 | structure solution | ProcheckNMR | Laskowski and MacArthur | |
| 9 | collection | TopSpin | Bruker Biospin | |
| 10 | processing | TopSpin | Bruker Biospin | |
